Information card for entry 1568823

Structure parameters

• Formula: C17 H13 N S
• Calculated formula: C17 H13 N S
• SMILES: S(c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C
• Title of publication: Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits.
• Authors of publication: Gorenskaia, Elena; Potter, Jarred; Korb, Marcus; Lambert, Colin; Low, Paul J.
• Journal of publication: Nanoscale
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 25
• Pages of publication: 10573 - 10583
• a: 9.1799 ± 0.0001 Å
• b: 6.9065 ± 0.0001 Å
• c: 20.6965 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1312.18 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No